vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.31 11:28:29
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.931 0.528 0.108- 19 2.31 14 2.40 3 2.42
2 0.850 0.233 0.428- 4 2.34 13 2.38 20 2.44
3 0.136 0.448 0.195- 8 2.31 17 2.35 7 2.37 1 2.42
4 0.093 0.282 0.333- 18 2.29 2 2.34 7 2.35 8 2.65
5 0.818 0.333 0.026- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.957 0.421 0.519- 8 2.33 13 2.37 24 2.40 11 2.42 9 2.61
7 0.082 0.333 0.137- 21 2.34 4 2.35 5 2.35 3 2.37
8 0.199 0.407 0.390- 3 2.31 6 2.33 22 2.38 18 2.60 4 2.65
9 0.832 0.545 0.521- 11 2.36 27 2.36 6 2.61
10 0.771 0.244 0.883- 5 2.37 28 2.39 12 2.40 31 2.46
11 0.061 0.511 0.653- 16 2.36 9 2.36 6 2.42 25 2.43
12 0.014 0.205 0.761- 26 2.34 10 2.40 15 2.52
13 0.902 0.310 0.593- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.444 0.955- 16 2.33 5 2.34 32 2.35 1 2.40
15 0.138 0.323 0.737- 29 2.33 16 2.38 13 2.40 26 2.51 12 2.52
16 0.098 0.434 0.819- 14 2.33 30 2.34 11 2.36 15 2.38
17 0.423 0.460 0.122- 19 2.30 30 2.33 3 2.35 23 2.48
18 0.363 0.292 0.421- 4 2.29 29 2.33 20 2.35 8 2.60
19 0.690 0.484 0.209- 17 2.30 1 2.31 24 2.34
20 0.643 0.313 0.341- 18 2.35 23 2.35 24 2.38 2 2.44
21 0.325 0.317 0.010- 7 2.34 26 2.34 23 2.38 30 2.38
22 0.435 0.438 0.521- 8 2.38 24 2.38 29 2.45 27 2.46 25 2.50
23 0.561 0.346 0.141- 5 2.34 20 2.35 21 2.38 17 2.48
24 0.693 0.429 0.400- 19 2.34 22 2.38 20 2.38 6 2.40
25 0.319 0.556 0.551- 35 1.77 11 2.43 22 2.50 27 2.55
26 0.274 0.231 0.865- 21 2.34 12 2.34 28 2.41 15 2.51
27 0.600 0.516 0.655- 35 1.69 32 2.35 9 2.36 22 2.46 25 2.55
28 0.538 0.209 0.751- 10 2.39 26 2.41 31 2.52
29 0.397 0.328 0.624- 18 2.33 15 2.33 31 2.38 22 2.45
30 0.368 0.426 0.920- 32 2.32 17 2.33 16 2.34 21 2.38
31 0.670 0.326 0.728- 13 2.32 29 2.38 32 2.39 10 2.46 28 2.52
32 0.631 0.436 0.815- 30 2.32 27 2.35 14 2.35 31 2.39
33 0.653 0.704 0.624- 34 0.74
34 0.669 0.716 0.560- 33 0.74
35 0.456 0.580 0.675- 27 1.69 25 1.77
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.930872210 0.528013280 0.108229740
0.850462040 0.232525090 0.428054660
0.136278500 0.447610570 0.195485490
0.093134270 0.282440650 0.332914810
0.818016740 0.333022140 0.026369300
0.957265550 0.421304560 0.518697740
0.081722830 0.333204070 0.136987330
0.198687150 0.406842820 0.390446490
0.832045720 0.544866770 0.520580850
0.771484540 0.243736020 0.882703160
0.060895440 0.510653410 0.652931140
0.013709660 0.205189470 0.761462560
0.901873540 0.310043050 0.592777960
0.864362040 0.443933500 0.955158490
0.137716430 0.323220270 0.736829930
0.098127130 0.434446960 0.819285140
0.423276440 0.460055820 0.121596930
0.363381150 0.292225930 0.421147650
0.689930560 0.484073560 0.208867750
0.643235810 0.313498740 0.341410190
0.324779270 0.316832530 0.010029770
0.434798120 0.438104480 0.520981990
0.561338440 0.346431040 0.141070540
0.692782110 0.428509900 0.400203460
0.319224030 0.556007980 0.551235530
0.274247790 0.231063870 0.864708440
0.600034160 0.515988580 0.654599970
0.538109710 0.209058590 0.751279120
0.396778690 0.328338390 0.624141490
0.368147810 0.426009320 0.919809110
0.670215740 0.325963510 0.727614440
0.630656860 0.436266980 0.814794670
0.653273760 0.703600380 0.623725520
0.668926190 0.715894550 0.560301030
0.455669920 0.579695370 0.675459850
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 105
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.93087221 0.52801328 0.10822974
0.85046204 0.23252509 0.42805466
0.13627850 0.44761057 0.19548549
0.09313427 0.28244065 0.33291481
0.81801674 0.33302214 0.02636930
0.95726555 0.42130456 0.51869774
0.08172283 0.33320407 0.13698733
0.19868715 0.40684282 0.39044649
0.83204572 0.54486677 0.52058085
0.77148454 0.24373602 0.88270316
0.06089544 0.51065341 0.65293114
0.01370966 0.20518947 0.76146256
0.90187354 0.31004305 0.59277796
0.86436204 0.44393350 0.95515849
0.13771643 0.32322027 0.73682993
0.09812713 0.43444696 0.81928514
0.42327644 0.46005582 0.12159693
0.36338115 0.29222593 0.42114765
0.68993056 0.48407356 0.20886775
0.64323581 0.31349874 0.34141019
0.32477927 0.31683253 0.01002977
0.43479812 0.43810448 0.52098199
0.56133844 0.34643104 0.14107054
0.69278211 0.42850990 0.40020346
0.31922403 0.55600798 0.55123553
0.27424779 0.23106387 0.86470844
0.60003416 0.51598858 0.65459997
0.53810971 0.20905859 0.75127912
0.39677869 0.32833839 0.62414149
0.36814781 0.42600932 0.91980911
0.67021574 0.32596351 0.72761444
0.63065686 0.43626698 0.81479467
0.65327376 0.70360038 0.62372552
0.66892619 0.71589455 0.56030103
0.45566992 0.57969537 0.67545985
position of ions in cartesian coordinates (Angst):
7.13336683 10.38237793 1.17291383
6.51717566 4.57216410 4.63893964
1.04431577 8.80141140 2.11852708
0.71369722 5.55365875 3.60788435
6.26854408 6.54824764 0.28577096
7.33562164 8.28415369 5.62126227
0.62625022 6.55182495 1.48456731
1.52255950 7.99979105 4.23137013
6.37604956 10.71376979 5.64167002
5.91196318 4.79260573 9.56608365
0.46664785 10.04102907 7.07598453
0.10505850 4.03466107 8.25216774
6.91114712 6.09640750 6.42408887
6.62369275 8.72910880 10.35130090
1.05533477 6.35551249 7.98521753
0.75195801 8.54257402 8.87880608
3.24360969 9.04612359 1.31777755
2.78462609 5.74606768 4.56408658
5.28700687 9.51838682 2.26355411
4.92918034 6.16435707 3.69995100
2.48881602 6.22990972 0.10869523
3.33190147 8.61449220 5.64601728
4.30159260 6.81190818 1.52881812
5.30885859 8.42583301 4.33710895
2.44624566 10.93284051 5.97388276
2.10158824 4.54343198 9.37107019
4.59812177 10.14593505 7.09407007
4.12358852 4.11073996 8.14180716
3.04055478 6.45615060 6.76398360
2.82115348 8.37666386 9.96821048
5.13593024 6.40945309 7.88534687
4.83278658 8.57836125 8.83014169
5.00610215 13.83496463 6.75947563
5.12604829 14.07670613 6.07212794
3.49184416 11.39860803 7.32013401
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 254498. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3166. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1355
Maximum index for augmentation-charges 1473 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.5982698E+03 (-0.3890881E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.29913836
-Hartree energ DENC = -12260.45839003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20729693
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00435728
eigenvalues EBANDS = -196.81739229
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 598.26977003 eV
energy without entropy = 598.27412731 energy(sigma->0) = 598.27122246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6873490E+03 (-0.6531640E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.29913836
-Hartree energ DENC = -12260.45839003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20729693
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00363380
eigenvalues EBANDS = -884.16711516
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07922936 eV
energy without entropy = -89.07559556 energy(sigma->0) = -89.07801809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.7338129E+02 (-0.7160857E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.29913836
-Hartree energ DENC = -12260.45839003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20729693
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02182601
eigenvalues EBANDS = -957.53021492
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.46052132 eV
energy without entropy = -162.43869531 energy(sigma->0) = -162.45324599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3023880E+01 (-0.3004067E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.29913836
-Hartree energ DENC = -12260.45839003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20729693
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02370745
eigenvalues EBANDS = -960.55221307
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.48440092 eV
energy without entropy = -165.46069347 energy(sigma->0) = -165.47649843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2379
total energy-change (2. order) :-0.1508258E+00 (-0.1507394E+00)
number of electron 136.0000033 magnetization 30.2892719
augmentation part -6.9930303 magnetization 27.1184375
Broyden mixing:
rms(total) = 0.25323E+01 rms(broyden)= 0.25321E+01
rms(prec ) = 0.26712E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.29913836
-Hartree energ DENC = -12260.45839003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20729693
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02372773
eigenvalues EBANDS = -960.70301859
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.63522672 eV
energy without entropy = -165.61149899 energy(sigma->0) = -165.62731748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2565
total energy-change (2. order) :-0.1925524E+05 (-0.1838263E+05)
number of electron 136.0000071 magnetization 30.2328094
augmentation part -6.6663557 magnetization 11.3045761
Broyden mixing:
rms(total) = 0.11815E+02 rms(broyden)= 0.11683E+02
rms(prec ) = 0.12268E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0180
0.0180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.29913836
-Hartree energ DENC = -12369.13083416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.01310522
PAW double counting = 6198.48778870 -5639.65622264
entropy T*S EENTRO = -0.00494265
eigenvalues EBANDS = -20122.94629180
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19420.87668171 eV
energy without entropy = -19420.87173906 energy(sigma->0) = -19420.87503416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1917
total energy-change (2. order) : 0.1931365E+05 (-0.7633227E+03)
number of electron 136.0000020 magnetization 28.5643905
augmentation part -6.8679700 magnetization 18.1108705
Broyden mixing:
rms(total) = 0.30006E+01 rms(broyden)= 0.26412E+01
rms(prec ) = 0.26639E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1986
0.3614 0.0358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.29913836
-Hartree energ DENC = -12364.30241683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.43441062
PAW double counting = 6390.58826874 -5830.68521690
entropy T*S EENTRO = 0.00366709
eigenvalues EBANDS = -823.78687131
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.23005377 eV
energy without entropy = -107.23372086 energy(sigma->0) = -107.23127613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) :-0.3183094E+02 (-0.1727030E+02)
number of electron 136.0000023 magnetization 23.3668997
augmentation part -7.0278207 magnetization 19.9565083
Broyden mixing:
rms(total) = 0.15536E+01 rms(broyden)= 0.15280E+01
rms(prec ) = 0.15663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5572
1.2760 0.0343 0.3615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.29913836
-Hartree energ DENC = -12383.25207251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.41759665
PAW double counting = 8741.00014784 -8180.71729782
entropy T*S EENTRO = 0.01679873
eigenvalues EBANDS = -829.07789680
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.06099114 eV
energy without entropy = -139.07778988 energy(sigma->0) = -139.06659072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2635622E+04 (-0.2441776E+04)
number of electron 136.0000067 magnetization 23.3253617
augmentation part -6.8236469 magnetization 17.5350601
Broyden mixing:
rms(total) = 0.95405E+01 rms(broyden)= 0.93882E+01
rms(prec ) = 0.10151E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4255
1.2849 0.3632 0.0343 0.0196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.29913836
-Hartree energ DENC = -12437.62754038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.91278657
PAW double counting = 13177.11432269 -12597.71748234
entropy T*S EENTRO = -0.00417085
eigenvalues EBANDS = -3432.92237440
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2774.68310580 eV
energy without entropy = -2774.67893495 energy(sigma->0) = -2774.68171552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) : 0.2641849E+04 (-0.7766201E+03)
number of electron 136.0000026 magnetization 18.7757669
augmentation part -6.9065538 magnetization 16.7924913
Broyden mixing:
rms(total) = 0.17217E+01 rms(broyden)= 0.10227E+01
rms(prec ) = 0.10441E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6044
1.9175 0.6476 0.4134 0.0343 0.0093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.29913836
-Hartree energ DENC = -12438.47404573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.94279390
PAW double counting = 13177.92336037 -12618.47882284
entropy T*S EENTRO = 0.00065016
eigenvalues EBANDS = -775.24890471
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.83363059 eV
energy without entropy = -132.83428075 energy(sigma->0) = -132.83384731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.1249460E+02 (-0.4186770E+01)
number of electron 136.0000025 magnetization 16.7687682
augmentation part -6.9810130 magnetization 14.9900078
Broyden mixing:
rms(total) = 0.91640E+00 rms(broyden)= 0.87413E+00
rms(prec ) = 0.89191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
2.0518 0.7893 0.6538 0.3834 0.0343 0.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.29913836
-Hartree energ DENC = -12478.11863059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.04034179
PAW double counting = 15801.42446109 -15244.96326347
entropy T*S EENTRO = -0.02450820
eigenvalues EBANDS = -741.99286925
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.32822617 eV
energy without entropy = -145.30371796 energy(sigma->0) = -145.32005677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2271
total energy-change (2. order) :-0.5531441E+01 (-0.9455231E+00)
number of electron 136.0000024 magnetization 14.5061034
augmentation part -6.9793142 magnetization 13.1655957
Broyden mixing:
rms(total) = 0.84875E+00 rms(broyden)= 0.84607E+00
rms(prec ) = 0.86696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6390
1.9217 0.9345 0.7773 0.3981 0.3981 0.0343 0.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.29913836
-Hartree energ DENC = -12488.34348627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.90123916
PAW double counting = 15235.90412633 -14678.22488395
entropy T*S EENTRO = -0.01252246
eigenvalues EBANDS = -735.66858815
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.85966761 eV
energy without entropy = -150.84714515 energy(sigma->0) = -150.85549345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------